4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid

C44H29ClN12O27S6 — CID 59264164

IUPAC4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)O)cc(Cl)c1-n1nc(C(=O)O)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cc(SOOO)c(/N=N/c7cc([N+](=O)[O-])ccc7C(=O)O)c(O)c6c5N)ccc4c3O)cc2S(=O)(=O)O)c1O
InChIInChI=1S/C44H29ClN12O27S6/c1-15-8-18(86(68,69)70)11-23(45)38(15)56-42(60)36(37(55-56)44(63)64)54-48-24-6-2-16(9-30(24)88(74,75)76)47-53-35-31(89(77,78)79)13-21-19(39(35)58)5-7-25(41(21)90(80,81)82)49-51-27-14-29(87(71,72)73)22-12-28(85-84-83-67)34(40(59)32(22)33(27)46)52-50-26-10-17(57(65)66)3-4-20(26)43(61)62/h2-14,58-60,67H,46H2,1H3,(H,61,62)(H,63,64)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/b51-49+,52-50+,53-47+,54-48+
InChIKeyXUVBAAISUZECIR-SXQNNPSBSA-N
MW1385.63 g/mol
LogP9.47
Rot. Bonds20

About 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid

4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid (PubChem CID 59264164) has the molecular formula C44H29ClN12O27S6 and a molecular weight of 1385.63 g/mol. Its IUPAC name is 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid
PubChem CID59264164
Molecular FormulaC44H29ClN12O27S6
Molecular Weight1385.63 g/mol
Exact Mass1383.93
IUPAC Name4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid
SMILESCc1cc(S(=O)(=O)O)cc(Cl)c1-n1nc(C(=O)O)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cc(SOOO)c(/N=N/c7cc([N+](=O)[O-])ccc7C(=O)O)c(O)c6c5N)ccc4c3O)cc2S(=O)(=O)O)c1O
InChIInChI=1S/C44H29ClN12O27S6/c1-15-8-18(86(68,69)70)11-23(45)38(15)56-42(60)36(37(55-56)44(63)64)54-48-24-6-2-16(9-30(24)88(74,75)76)47-53-35-31(89(77,78)79)13-21-19(39(35)58)5-7-25(41(21)90(80,81)82)49-51-27-14-29(87(71,72)73)22-12-28(85-84-83-67)34(40(59)32(22)33(27)46)52-50-26-10-17(57(65)66)3-4-20(26)43(61)62/h2-14,58-60,67H,46H2,1H3,(H,61,62)(H,63,64)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/b51-49+,52-50+,53-47+,54-48+
InChIKeyXUVBAAISUZECIR-SXQNNPSBSA-N
XLogP9.47
TPSA631.69 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.63
LogP ≤ 59.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid with MolForge

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Related Compounds

4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-nitro-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 59264178
2-[[8-amino-7-[[6-[(2-carboxy-4-sulfamoylphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-nitrobenzoic acid
CID 91038856
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2,6-disulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
CID 89079885
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-(methylsulfamoyl)benzoic acid
CID 135982492
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[5-[[5-hydroxy-3-methyl-1-(4-sulfophenyl)pyrazol-4-yl]diazenyl]-2-methoxy-4-sulfophenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 89042029
4-[[4-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-carboxy-6-sulfophenyl]diazenyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid;sulfur trioxide
CID 158270988
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135982506
2-[[6-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4,6-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-5-nitrobenzoic acid
CID 136597510
2-[[1-amino-8-hydroxy-7-phenyldiazenyl-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(4-sulfophenyl)diazenyl]-2-(trioxidanylsulfanyl)phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 135979748
2-[[6-[[1-amino-8-hydroxy-7-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]terephthalic acid
CID 91148006
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-hydroxy-6-(methyldiazenyl)naphthalene-1,7-disulfonic acid;4-[[5-methyl-2-sulfo-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 158952069
5-[[6-[[8-amino-7-[[6-[(3,5-dicarboxyphenyl)diazenyl]-5-hydroxy-1,7-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 58982725

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid (CID 59264164) is 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid is Cc1cc(S(=O)(=O)O)cc(Cl)c1-n1nc(C(=O)O)c(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4c(S(=O)(=O)O)c(/N=N/c5cc(S(=O)(=O)O)c6cc(SOOO)c(/N=N/c7cc([N+](=O)[O-])ccc7C(=O)O)c(O)c6c5N)ccc4c3O)cc2S(=O)(=O)O)c1O.
What is the InChIKey of 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid?
The InChIKey is XUVBAAISUZECIR-SXQNNPSBSA-N. The full InChI is InChI=1S/C44H29ClN12O27S6/c1-15-8-18(86(68,69)70)11-23(45)38(15)56-42(60)36(37(55-56)44(63)64)54-48-24-6-2-16(9-30(24)88(74,75)76)47-53-35-31(89(77,78)79)13-21-19(39(35)58)5-7-25(41(21)90(80,81)82)49-51-27-14-29(87(71,72)73)22-12-28(85-84-83-67)34(40(59)32(22)33(27)46)52-50-26-10-17(57(65)66)3-4-20(26)43(61)62/h2-14,58-60,67H,46H2,1H3,(H,61,62)(H,63,64)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)/b51-49+,52-50+,53-47+,54-48+.
What are the key properties of 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid?
4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid has a molecular weight of 1385.63 g/mol, XLogP of 9.47, 20 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[6-[[1-amino-7-[(2-carboxy-5-nitrophenyl)diazenyl]-8-hydroxy-4-sulfo-6-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-2-sulfophenyl]diazenyl]-1-(2-chloro-6-methyl-4-sulfophenyl)-5-hydroxypyrazole-3-carboxylic acid is sourced from PubChem (CID 59264164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).